ID: ALA261094

Max Phase: Preclinical

Molecular Formula: C56H80N2O16

Molecular Weight: 1037.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)/C(C)=N\OCC(=O)Nc3cccc(C(=O)c4ccccc4)c3)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)/C(C(=O)O)=C(\C)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C56H80N2O16/c1-31(2)51(72-48(64)29-44(61)49(55(68)69)37(8)54(66)67)53(70-10)45(62)28-43(60)36(7)42(59)21-19-34(5)52-35(6)24-26-56(74-52)25-23-33(4)46(73-56)22-20-32(3)38(9)58-71-30-47(63)57-41-18-14-17-40(27-41)50(65)39-15-12-11-13-16-39/h11-18,27,31-36,42,44-46,51-53,59,61-62H,19-26,28-30H2,1-10H3,(H,57,63)(H,66,67)(H,68,69)/b49-37-,58-38-/t32-,33+,34+,35-,36-,42-,44+,45+,46-,51+,52-,53-,56+/m0/s1

Standard InChI Key:  RZQBPEPEODTULN-MPLGZTRWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1037.25

Molecular Weight (Monoisotopic): 1036.5508

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Sydnes MO, Kuse M, Kurono M, Shimomura A, Ohinata H, Takai A, Isobe M..  (2008)  Protein phosphatase inhibitory activity of tautomycin photoaffinity probes evaluated at femto-molar level.,  16  (4): [PMID:18061458] [10.1016/j.bmc.2007.11.034]

Source

Source(1):

• Scientific Literature